2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide

C20H17ClN6O — CID 138525728

IUPAC2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(Cl)nc3c2)n1
InChIInChI=1S/C20H17ClN6O/c1-12(2)27-11-22-26-19(27)15-4-3-5-18(24-15)25-20(28)14-7-6-13-8-9-17(21)23-16(13)10-14/h3-12H,1-2H3,(H,24,25,28)
InChIKeyKNVRRBBQOQEFMJ-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.37
Rot. Bonds4

About 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide

2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide (PubChem CID 138525728) has the molecular formula C20H17ClN6O and a molecular weight of 392.85 g/mol. Its IUPAC name is 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide
PubChem CID138525728
Molecular FormulaC20H17ClN6O
Molecular Weight392.85 g/mol
Exact Mass392.12
IUPAC Name2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(Cl)nc3c2)n1
InChIInChI=1S/C20H17ClN6O/c1-12(2)27-11-22-26-19(27)15-4-3-5-18(24-15)25-20(28)14-7-6-13-8-9-17(21)23-16(13)10-14/h3-12H,1-2H3,(H,24,25,28)
InChIKeyKNVRRBBQOQEFMJ-UHFFFAOYSA-N
XLogP4.37
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
The IUPAC name of 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide (CID 138525728) is 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide.
What is the SMILES notation for 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
The canonical SMILES for 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccc(Cl)nc3c2)n1.
What is the InChIKey of 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
The InChIKey is KNVRRBBQOQEFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O/c1-12(2)27-11-22-26-19(27)15-4-3-5-18(24-15)25-20(28)14-7-6-13-8-9-17(21)23-16(13)10-14/h3-12H,1-2H3,(H,24,25,28).
What are the key properties of 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?
2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide has a molecular weight of 392.85 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide is sourced from PubChem (CID 138525728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).